Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A1 | 2946 | 2758 | -313 | A1 | 3070 | |||
2 | A1 | 2126 | 1990 | -161 | A1 | 2152 | |||
3 | A1 | 1861 | 1742 | 354 | A1 | 1388 | |||
4 | A1 | 1039 | 973 | -145 | A1 | 1118 | |||
5 | B1 | 1159 | 1085 | 497 | B1 | 588 | |||
6 | B1 | 581 | 544 | 16 | B1 | 528 | |||
7 | B2 | 3047 | 2852 | -315 | B2 | 3166 | |||
8 | B2 | 1297 | 1214 | 237 | B2 | 977 | |||
9 | B2 | 556 | 521 | 88 | B2 | 433 |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.